(3-hydroxy-2-methylpropyl) N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate

C20H36N2O5 — CID 129161182

IUPAC(3-hydroxy-2-methylpropyl) N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate
SMILESC=C1COC(CNCC2(C)CC(NC(=O)OCC(C)CO)CC(C)(C)C2)O1
InChIInChI=1S/C20H36N2O5/c1-14(9-23)10-26-18(24)22-16-6-19(3,4)12-20(5,7-16)13-21-8-17-25-11-15(2)27-17/h14,16-17,21,23H,2,6-13H2,1,3-5H3,(H,22,24)
InChIKeyTXXVRVGERVZFHI-UHFFFAOYSA-N
MW384.52 g/mol
LogP2.40
Rot. Bonds8

About (3-hydroxy-2-methylpropyl) N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate

(3-hydroxy-2-methylpropyl) N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate (PubChem CID 129161182) has the molecular formula C20H36N2O5 and a molecular weight of 384.52 g/mol. Its IUPAC name is (3-hydroxy-2-methylpropyl) N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Name(3-hydroxy-2-methylpropyl) N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate
PubChem CID129161182
Molecular FormulaC20H36N2O5
Molecular Weight384.52 g/mol
Exact Mass384.26
IUPAC Name(3-hydroxy-2-methylpropyl) N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate
SMILESC=C1COC(CNCC2(C)CC(NC(=O)OCC(C)CO)CC(C)(C)C2)O1
InChIInChI=1S/C20H36N2O5/c1-14(9-23)10-26-18(24)22-16-6-19(3,4)12-20(5,7-16)13-21-8-17-25-11-15(2)27-17/h14,16-17,21,23H,2,6-13H2,1,3-5H3,(H,22,24)
InChIKeyTXXVRVGERVZFHI-UHFFFAOYSA-N
XLogP2.40
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-methylpropyl) N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate?
The IUPAC name of (3-hydroxy-2-methylpropyl) N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate (CID 129161182) is (3-hydroxy-2-methylpropyl) N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate.
What is the SMILES notation for (3-hydroxy-2-methylpropyl) N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate?
The canonical SMILES for (3-hydroxy-2-methylpropyl) N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate is C=C1COC(CNCC2(C)CC(NC(=O)OCC(C)CO)CC(C)(C)C2)O1.
What is the InChIKey of (3-hydroxy-2-methylpropyl) N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate?
The InChIKey is TXXVRVGERVZFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O5/c1-14(9-23)10-26-18(24)22-16-6-19(3,4)12-20(5,7-16)13-21-8-17-25-11-15(2)27-17/h14,16-17,21,23H,2,6-13H2,1,3-5H3,(H,22,24).
What are the key properties of (3-hydroxy-2-methylpropyl) N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate?
(3-hydroxy-2-methylpropyl) N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate has a molecular weight of 384.52 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-methylpropyl) N-[3,3,5-trimethyl-5-[[(4-methylidene-1,3-dioxolan-2-yl)methylamino]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 129161182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).